4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide

C23H29N5O5 — CID 178034836

IUPAC4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide
SMILESCC1CN(CC(=O)Nc2nccc(-c3ccc(C(=O)NOC4CCCCO4)cc3)n2)CCO1
InChIInChI=1S/C23H29N5O5/c1-16-14-28(11-13-31-16)15-20(29)26-23-24-10-9-19(25-23)17-5-7-18(8-6-17)22(30)27-33-21-4-2-3-12-32-21/h5-10,16,21H,2-4,11-15H2,1H3,(H,27,30)(H,24,25,26,29)
InChIKeyLTDDLXDMIKOQMG-UHFFFAOYSA-N
MW455.52 g/mol
LogP1.99
Rot. Bonds7

About 4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide

4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide (PubChem CID 178034836) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

Compound Name4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide
PubChem CID178034836
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide
SMILESCC1CN(CC(=O)Nc2nccc(-c3ccc(C(=O)NOC4CCCCO4)cc3)n2)CCO1
InChIInChI=1S/C23H29N5O5/c1-16-14-28(11-13-31-16)15-20(29)26-23-24-10-9-19(25-23)17-5-7-18(8-6-17)22(30)27-33-21-4-2-3-12-32-21/h5-10,16,21H,2-4,11-15H2,1H3,(H,27,30)(H,24,25,26,29)
InChIKeyLTDDLXDMIKOQMG-UHFFFAOYSA-N
XLogP1.99
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide?
The IUPAC name of 4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide (CID 178034836) is 4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide.
What is the SMILES notation for 4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide?
The canonical SMILES for 4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide is CC1CN(CC(=O)Nc2nccc(-c3ccc(C(=O)NOC4CCCCO4)cc3)n2)CCO1.
What is the InChIKey of 4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide?
The InChIKey is LTDDLXDMIKOQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-16-14-28(11-13-31-16)15-20(29)26-23-24-10-9-19(25-23)17-5-7-18(8-6-17)22(30)27-33-21-4-2-3-12-32-21/h5-10,16,21H,2-4,11-15H2,1H3,(H,27,30)(H,24,25,26,29).
What are the key properties of 4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide?
4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 455.52 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2-methylmorpholin-4-yl)acetyl]amino]pyrimidin-4-yl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 178034836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).